FlexAID

FlexAID is a molecular docking software that can use small molecules and peptides as ligands and proteins and nucleic acids as docking targets. As the name suggests, FlexAID supports full ligand flexibility as well side-chain flexibility of the target. It does using a soft scoring function based on the complementarity of the two surfaces (ligand and target).

Flexible Artificial Intelligence Docking (FlexAID)
Original author(s)Louis-Philippe Morency, Francis Gaudreault, Rafael J. Najmanovich
Repositorygithub.com/NRGlab/FlexAID
Written inC, C++
Operating systemLinux, macOS, Win64 (support and development dropped from 2022 onward)
Platformx86_64, ARM-based System on Chip (Apple M1 [Pro Max])
TypeProtein–ligand docking
LicenseApache License
Websitenrglab.github.io

FlexAID has been shown to outperform existing widely used software such as AutoDock Vina and FlexX in the prediction of binding poses. This is particularly true in cases where target flexibility is crucial, such as is likely to be the case when using homology models.[1][2][3] The source code is available on GitHub under Apache License.[4]

Graphical user interface

A PyMOL plugin for FlexAID, NRGsuite, has also been developed by the original authors.[5]

See also
  • Docking (molecular)
  • Virtual screening
  • List of protein-ligand docking software

References
  1. https://nrglab.github.io
  2. Morency, Louis-Philippe; Gaudreault, Francis; Najmanovich, Rafael (2018). "Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design". Computational Drug Discovery and Design. Methods in Molecular Biology. Vol. 1762. pp. 367–388. doi:10.1007/978-1-4939-7756-7_18. ISBN 978-1-4939-7755-0. PMID 29594781.
  3. Gaudreault, Francis; Najmanovich, Rafael J. (2015-07-27). "FlexAID: Revisiting Docking on Non-Native-Complex Structures". Journal of Chemical Information and Modeling. 55 (7): 1323–1336. doi:10.1021/acs.jcim.5b00078. ISSN 1549-9596. PMID 26076070.
  4. GitHub - NRGlab/FlexAID: Flexible Artificial Intelligence Docking., NRGlab, 2018-02-28, retrieved 2019-05-22
  5. Gaudreault, Francis; Morency, Louis-Philippe; Najmanovich, Rafael J. (2015-12-01). "NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID". Bioinformatics. 31 (23): 3856–3858. doi:10.1093/bioinformatics/btv458. ISSN 1367-4803. PMC 4653388. PMID 26249810.


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